2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C34H32ClF2N7O2 — CID 167139411

About 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167139411) has the molecular formula C34H32ClF2N7O2 and a molecular weight of 644.13 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167139411
• Molecular Formula: C34H32ClF2N7O2
• Molecular Weight: 644.13 g/mol
• Exact Mass: 643.23
• IUPAC Name: 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3cc(-c4cncc5cccc(Cl)c45)c(F)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C34H32ClF2N7O2/c1-2-30(45)44-12-11-42(19-23(44)7-9-38)32-25-13-28(37)24(26-17-39-16-21-5-3-6-27(35)31(21)26)14-29(25)40-33(41-32)46-20-34-8-4-10-43(34)18-22(36)15-34/h2-3,5-6,13-14,16-17,22-23H,1,4,7-8,10-12,15,18-20H2/t22-,23+,34+/m1/s1
• InChIKey: QLTQLKNELJMBOB-GECAFNLLSA-N
• XLogP: 5.71
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.13
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167139411) is 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3cc(-c4cncc5cccc(Cl)c45)c(F)cc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is QLTQLKNELJMBOB-GECAFNLLSA-N. The full InChI is InChI=1S/C34H32ClF2N7O2/c1-2-30(45)44-12-11-42(19-23(44)7-9-38)32-25-13-28(37)24(26-17-39-16-21-5-3-6-27(35)31(21)26)14-29(25)40-33(41-32)46-20-34-8-4-10-43(34)18-22(36)15-34/h2-3,5-6,13-14,16-17,22-23H,1,4,7-8,10-12,15,18-20H2/t22-,23+,34+/m1/s1.

What are the key properties of 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 644.13 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167139411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).